chem-env is a small Python package for chemistry utilities that can be run locally or deployed as a Modal app.
It includes tools for cheminformatics, molecular conversion, reaction utilities, PubChem lookups, clinical trial queries, and spectra simulation.
pip install -e .Run the CLI:
chemenv --helpDeploy the Modal app:
chemenv deployCall a deployed function:
import modal
app_name = "chemenv"
fxn = modal.Function.lookup(app_name, "get_tanimoto_similarity")
result = await fxn.remote.aio("CCO", "CC")pip install -e ".[dev]"
pytest@article{ríos-garcía2026ai,
title = {AI scientists produce results without reasoning scientifically},
author = {Martiño Ríos-García and Nawaf Alampara and Chandan Gupta and Indrajeet Mandal and Sajid Mannan and Ali Asghar Aghajani and N. M. Anoop Krishnan and Kevin Maik Jablonka},
year = {2026},
journal = {arXiv preprint arXiv: 2604.18805}
}